(4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H29BrFN3O3 — CID 126134352

About (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126134352) has the molecular formula C28H29BrFN3O3 and a molecular weight of 554.46 g/mol. Its IUPAC name is (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126134352
• Molecular Formula: C28H29BrFN3O3
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.14
• IUPAC Name: (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COCCN1C(N)=C(C#N)[C@H](c2cc(Br)ccc2OCc2ccc(F)cc2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C28H29BrFN3O3/c1-28(2)13-22-26(23(34)14-28)25(21(15-31)27(32)33(22)10-11-35-3)20-12-18(29)6-9-24(20)36-16-17-4-7-19(30)8-5-17/h4-9,12,25H,10-11,13-14,16,32H2,1-3H3/t25-/m0/s1
• InChIKey: DNRLGPDURCVBSK-VWLOTQADSA-N
• XLogP: 5.55
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126134352) is (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@H](c2cc(Br)ccc2OCc2ccc(F)cc2)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is DNRLGPDURCVBSK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29BrFN3O3/c1-28(2)13-22-26(23(34)14-28)25(21(15-31)27(32)33(22)10-11-35-3)20-12-18(29)6-9-24(20)36-16-17-4-7-19(30)8-5-17/h4-9,12,25H,10-11,13-14,16,32H2,1-3H3/t25-/m0/s1.

What are the key properties of (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 554.46 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126134352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).